2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(6-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]propan-2-yl]acetamide

C17H17F3N2O3 — CID 58631099

IUPAC2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(6-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]propan-2-yl]acetamide
SMILESCc1ccc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(F)F)cc2)c[n+]1[O-]
InChIInChI=1S/C17H17F3N2O3/c1-10-2-3-13(9-22(10)25)11-4-6-12(7-5-11)15(23)14(8-18)21-17(24)16(19)20/h2-7,9,14-16,23H,8H2,1H3,(H,21,24)/t14-,15-/m1/s1
InChIKeyYLFYUJNHWVBOAN-HUUCEWRRSA-N
MW354.33 g/mol
LogP2.05
Rot. Bonds6

About 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(6-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]propan-2-yl]acetamide

2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(6-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]propan-2-yl]acetamide (PubChem CID 58631099) has the molecular formula C17H17F3N2O3 and a molecular weight of 354.33 g/mol. Its IUPAC name is 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(6-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(6-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]propan-2-yl]acetamide
PubChem CID58631099
Molecular FormulaC17H17F3N2O3
Molecular Weight354.33 g/mol
Exact Mass354.12
IUPAC Name2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(6-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]propan-2-yl]acetamide
SMILESCc1ccc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(F)F)cc2)c[n+]1[O-]
InChIInChI=1S/C17H17F3N2O3/c1-10-2-3-13(9-22(10)25)11-4-6-12(7-5-11)15(23)14(8-18)21-17(24)16(19)20/h2-7,9,14-16,23H,8H2,1H3,(H,21,24)/t14-,15-/m1/s1
InChIKeyYLFYUJNHWVBOAN-HUUCEWRRSA-N
XLogP2.05
TPSA76.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(6-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]propan-2-yl]acetamide?
The IUPAC name of 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(6-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]propan-2-yl]acetamide (CID 58631099) is 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(6-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]propan-2-yl]acetamide.
What is the SMILES notation for 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(6-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]propan-2-yl]acetamide?
The canonical SMILES for 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(6-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]propan-2-yl]acetamide is Cc1ccc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(F)F)cc2)c[n+]1[O-].
What is the InChIKey of 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(6-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]propan-2-yl]acetamide?
The InChIKey is YLFYUJNHWVBOAN-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H17F3N2O3/c1-10-2-3-13(9-22(10)25)11-4-6-12(7-5-11)15(23)14(8-18)21-17(24)16(19)20/h2-7,9,14-16,23H,8H2,1H3,(H,21,24)/t14-,15-/m1/s1.
What are the key properties of 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(6-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]propan-2-yl]acetamide?
2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(6-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]propan-2-yl]acetamide has a molecular weight of 354.33 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(6-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 58631099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).